TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.004 | 3.862 eV |
| ▸ | S2 | A1 | 0.087 | 4.777 eV |
| ▸ | S3 | B1 | 0.041 | 4.820 eV |
| ▸ | S4 | A2 | 0.000 | 5.181 eV |
| ▸ | S5 | A2 | 0.000 | 5.651 eV |
| ▸ | S6 | A1 | 0.704 | 6.296 eV |
| ▸ | S7 | B2 | 0.004 | 6.493 eV |
| ▸ | S8 | B1 | 0.042 | 6.501 eV |
| ▸ | S9 | B2 | 0.001 | 7.151 eV |
| ▸ | S10 | B1 | 0.362 | 7.179 eV |
| ▸ | S11 | A1 | 0.984 | 7.207 eV |
| ▸ | S12 | A2 | 0.000 | 7.349 eV |
| ▸ | S13 | B2 | 0.003 | 7.588 eV |
| ▸ | S14 | B1 | 0.190 | 7.764 eV |
| ▸ | S15 | A2 | 0.000 | 7.845 eV |
| ▸ | S16 | A1 | 0.029 | 7.933 eV |
| ▸ | S17 | B2 | 0.011 | 8.327 eV |
| ▸ | S18 | A1 | 0.063 | 8.341 eV |
| ▸ | S19 | A2 | 0.000 | 8.364 eV |
| ▸ | S20 | A2 | 0.000 | 8.391 eV |
| ▸ | S21 | B2 | 0.000 | 8.550 eV |
| ▸ | S22 | A2 | 0.000 | 8.599 eV |
| ▸ | S23 | B2 | 0.000 | 8.655 eV |
| ▸ | S24 | A1 | 0.026 | 8.715 eV |
| ▸ | S25 | B2 | 0.006 | 8.733 eV |
| ▸ | S26 | A2 | 0.000 | 8.803 eV |
| ▸ | S27 | A1 | 0.127 | 8.909 eV |
| ▸ | S28 | A2 | 0.000 | 8.921 eV |
| ▸ | S29 | B2 | 0.002 | 9.016 eV |
| ▸ | S30 | A1 | 0.017 | 9.070 eV |
| ▸ | S31 | A2 | 0.000 | 9.082 eV |
| ▸ | S32 | B2 | 0.000 | 9.085 eV |
| ▸ | S33 | B1 | 0.000 | 9.130 eV |
| ▸ | S34 | B1 | 0.086 | 9.171 eV |
| ▸ | S35 | B1 | 0.032 | 9.276 eV |
| ▸ | S36 | A2 | 0.000 | 9.332 eV |
| ▸ | S37 | A1 | 0.004 | 9.362 eV |
| ▸ | S38 | A2 | 0.000 | 9.480 eV |
| ▸ | S39 | B1 | 0.161 | 9.533 eV |
| ▸ | S40 | B2 | 0.002 | 9.582 eV |
| ▸ | S41 | A2 | 0.000 | 9.592 eV |
| ▸ | S42 | B2 | 0.001 | 9.622 eV |
| ▸ | S43 | B1 | 0.359 | 9.626 eV |
| ▸ | S44 | A1 | 0.107 | 9.834 eV |
| ▸ | S45 | A2 | 0.000 | 9.924 eV |
| ▸ | S46 | A2 | 0.000 | 10.007 eV |
| ▸ | S47 | B2 | 0.002 | 10.022 eV |
| ▸ | S48 | B2 | 0.007 | 10.037 eV |
| ▸ | S49 | A1 | 0.009 | 10.106 eV |
| ▸ | S50 | A2 | 0.000 | 10.213 eV |
| ▸ | S51 | B1 | 0.070 | 10.226 eV |
| ▸ | S52 | B2 | 0.004 | 10.281 eV |
| ▸ | S53 | A1 | 0.099 | 10.356 eV |
| ▸ | S54 | A2 | 0.000 | 10.363 eV |
| ▸ | S55 | B2 | 0.000 | 10.384 eV |
| ▸ | S56 | A2 | 0.000 | 10.468 eV |
| ▸ | S57 | B1 | 0.004 | 10.565 eV |
| ▸ | S58 | B2 | 0.004 | 10.573 eV |
| ▸ | S59 | B1 | 0.001 | 10.653 eV |
| ▸ | S60 | B2 | 0.005 | 10.685 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -11360.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:08:53
Added 2026-09-10 21:39:53
Legacy ID None
System
Full Name Quinoxaline
Short Name quinoxaline
PubChem CID 7045
Formula C8H6N2
Mass 130.2 u
Point Group C2v
Orientation zx
Aliases
1,4-Benzodiazine
1,4-Naphthyridine
Benzoparadiazine
Benzopyrazine
Chinoxalin
Phenpiazine
Quinazine
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1745 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix